LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell

units		real
atom_style	charge

read_data	data.reax
  orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  58 atoms

replicate	7 8 10
  orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
  1 by 1 by 1 MPI processor grid
  32480 atoms
  Time spent = 0.00162625 secs

velocity	all create 300.0 9999

pair_style	reax/c NULL
pair_coeff      * * ffield.reax C H O N

timestep	0.1
fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c

thermo		10
thermo_style	custom step temp ke pe pxx pyy pzz etotal

run		100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 12 13 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 1727 | 1727 | 1727 Mbytes
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 
       0          300    29044.119   -3232140.8    22804.879   -29365.593    6302.5637   -3203096.6 
      10    299.37479     28983.59   -3232075.2    21746.778    -23987.41    7610.2967   -3203091.6 
      20     295.5855    28616.735   -3231710.1    18178.568   -10871.882    10603.247   -3203093.3 
      30    289.48845    28026.457   -3231123.2    12146.362    4985.5572    13364.455   -3203096.8 
      40    282.66404     27365.76   -3230467.5    4284.2794    18132.771    14133.719   -3203101.7 
      50    274.97005    26620.876   -3229730.4     -3719.11    25519.692    12551.708   -3203109.5 
      60    266.11301    25763.393   -3228883.8   -9271.4049    27307.216    9753.2509   -3203120.4 
      70     259.3263    25106.346   -3228237.2   -11150.726    24238.382    6578.5306   -3203130.8 
      80    260.33956    25204.444   -3228344.2   -9576.6006     16737.65    3454.5747   -3203139.7 
      90    269.90199    26130.219   -3229275.5    -5906.376    5246.1572    467.31789   -3203145.3 
     100    280.76717    27182.117   -3230330.6   -1363.8281   -8133.2509   -1689.7711   -3203148.5 
Loop time of 437.886 on 1 procs for 100 steps with 32480 atoms

Performance: 0.002 ns/day, 12163.512 hours/ns, 0.228 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 350.29     | 350.29     | 350.29     |   0.0 | 80.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026264   | 0.026264   | 0.026264   |   0.0 |  0.01
Output  | 0.0024614  | 0.0024614  | 0.0024614  |   0.0 |  0.00
Modify  | 87.55      | 87.55      | 87.55      |   0.0 | 19.99
Other   |            | 0.01296    |            |       |  0.00

Nlocal:    32480 ave 32480 max 32480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    45128 ave 45128 max 45128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12778082
Ave neighs/atom = 393.414
Neighbor list builds = 0
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:07:24
